HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1BNU

Identifiers

  • Canonical SMILES: 
    CN(CCN)c1ccnc(N)n1
  • IUPAC name: 
    N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine
  • InChi: 
    InChI=1S/C7H13N5/c1-12(5-3-8)6-2-4-10-7(9)11-6/h2,4H,3,5,8H2,1H3,(H2,9,10,11)
  • InChiKey: 
    YHRLGNNOULBZCH-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

119086317

RNA-SM complexes

PDB code Deposition date Reference publication
9mqt Jan. 6, 2025 Liu Tianshuo, Xu Ling, Chung Kevin, Sisto Luke J., Hwang Jimin, Zhang Chengxin, Van Zandt Michael C., Pyle Anna Marie. . Molecular insights into de novo small-molecule recognition by an intron RNA structure Proceedings of the National Academy of Sciences
9mqu Jan. 6, 2025 Liu Tianshuo, Xu Ling, Chung Kevin, Sisto Luke J., Hwang Jimin, Zhang Chengxin, Van Zandt Michael C., Pyle Anna Marie. . Molecular insights into de novo small-molecule recognition by an intron RNA structure Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 167.12 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP -0.55
TPSA 81.06
RB 3

Radar chart